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{
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{
"id": "mp-1028029",
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"structure_string": "Y1 Mg14 Nb1\n1.0\n6.468309 0.071322 0.000000\n-3.172387 5.494735 0.000000\n0.000000 0.000000 10.291354\nY Mg Nb\n1 14 1\ndirect\n0.164108 0.332054 0.125000 Y\n0.166599 0.333299 0.625000 Mg\n0.164426 0.832213 0.625000 Mg\n0.662166 0.328025 0.125000 Mg\n0.665565 0.334345 0.625000 Mg\n0.662166 0.834140 0.125000 Mg\n0.665565 0.831219 0.625000 Mg\n0.333092 0.158284 0.376172 Mg\n0.333092 0.158284 0.873828 Mg\n0.333092 0.674809 0.376172 Mg\n0.333092 0.674809 0.873828 Mg\n0.830790 0.165395 0.380616 Mg\n0.830790 0.165395 0.869384 Mg\n0.842573 0.671287 0.367015 Mg\n0.842573 0.671287 0.882985 Mg\n0.170310 0.835154 0.125000 Nb\n",
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{
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"structure_string": "Y1 Mg14 Nb1\n1.0\n6.491719 -0.000000 -0.000000\n-3.245860 5.621993 -0.000000\n0.000000 0.000000 10.075981\nY Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.174130 0.837064 0.125000 Mg\n0.165969 0.832984 0.625000 Mg\n0.662936 0.325870 0.125000 Mg\n0.667016 0.334031 0.625000 Mg\n0.662936 0.837064 0.125000 Mg\n0.667016 0.832984 0.625000 Mg\n0.330963 0.169037 0.385209 Mg\n0.330963 0.169037 0.864791 Mg\n0.330963 0.661926 0.385209 Mg\n0.330963 0.661926 0.864791 Mg\n0.838074 0.169037 0.385209 Mg\n0.838074 0.169037 0.864791 Mg\n0.833333 0.666667 0.370985 Mg\n0.833333 0.666667 0.879015 Mg\n0.166667 0.333333 0.625000 Nb\n",
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"updated_at": "2021-11-28T01:35:07.708000Z",
"spacegroup": 187
},
{
"id": "mp-1022811",
"created_at": "2022-09-04T14:40:25.452946Z",
"structure_string": "Y2 Mg12 Nb2\n1.0\n5.097999 0.000000 0.000000\n0.000000 6.445524 0.000000\n0.000000 0.000000 11.252926\nY Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.325082 Y\n0.000000 0.000000 0.825082 Y\n0.000000 0.261591 0.083402 Mg\n0.000000 0.738409 0.083402 Mg\n0.000000 0.000000 0.336189 Mg\n0.500000 0.753646 0.419321 Mg\n0.500000 0.246354 0.419321 Mg\n0.500000 0.000000 0.165105 Mg\n0.000000 0.761591 0.583402 Mg\n0.000000 0.238409 0.583402 Mg\n0.000000 0.500000 0.836189 Mg\n0.500000 0.253646 0.919321 Mg\n0.500000 0.746354 0.919321 Mg\n0.500000 0.500000 0.665105 Mg\n0.500000 0.500000 0.168177 Nb\n0.500000 0.000000 0.668177 Nb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Nb-Y",
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"formula_full": "Y2 Mg12 Nb2",
"formula_reduced": "YMg6Nb",
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"energy": -49.85009611,
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"spacegroup": 38
},
{
"id": "mp-1022602",
"created_at": "2022-09-04T14:46:54.268517Z",
"structure_string": "Mg12 Nb2 Zn2\n1.0\n4.854312 0.000000 0.000000\n0.000000 6.226207 0.000000\n0.000000 0.000000 10.822765\nMg Nb Zn\n12 2 2\ndirect\n0.000000 0.740709 0.087725 Mg\n0.000000 0.259291 0.087725 Mg\n0.000000 0.000000 0.332233 Mg\n0.500000 0.256297 0.417951 Mg\n0.500000 0.743703 0.417951 Mg\n0.500000 0.000000 0.166713 Mg\n0.000000 0.240709 0.587725 Mg\n0.000000 0.759291 0.587725 Mg\n0.000000 0.500000 0.832233 Mg\n0.500000 0.756297 0.917951 Mg\n0.500000 0.243703 0.917951 Mg\n0.500000 0.500000 0.666713 Mg\n0.500000 0.500000 0.173030 Nb\n0.500000 0.000000 0.673030 Nb\n0.000000 0.500000 0.316672 Zn\n0.000000 0.000000 0.816672 Zn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Nb-Zn",
"density": 3.087954175725981,
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"volume": 327.1067228820943,
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"formula_full": "Mg12 Nb2 Zn2",
"formula_reduced": "Mg6NbZn",
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"spacegroup": 38
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{
"id": "mp-1022598",
"created_at": "2022-09-04T14:42:17.295753Z",
"structure_string": "Mg12 Nb2 Zn2\n1.0\n4.909113 0.000000 0.000000\n0.000000 6.093235 0.000000\n0.000000 0.000000 10.873264\nMg Nb Zn\n12 2 2\ndirect\n0.500000 0.252518 0.419307 Mg\n0.500000 0.747482 0.419307 Mg\n0.000000 0.743828 0.086463 Mg\n0.000000 0.256172 0.086463 Mg\n0.000000 0.000000 0.327816 Mg\n0.000000 0.500000 0.325570 Mg\n0.500000 0.752518 0.919307 Mg\n0.500000 0.247482 0.919307 Mg\n0.000000 0.243828 0.586463 Mg\n0.000000 0.756172 0.586463 Mg\n0.000000 0.500000 0.827816 Mg\n0.000000 0.000000 0.825570 Mg\n0.500000 0.500000 0.169909 Nb\n0.500000 0.000000 0.669909 Nb\n0.500000 0.000000 0.165159 Zn\n0.500000 0.500000 0.665159 Zn\n",
"nsites": 16,
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"elements": [
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"Zn"
],
"chemical_system": "Mg-Nb-Zn",
"density": 3.1056279545536767,
"density_atomic": 0.049193655210482086,
"volume": 325.2451953720803,
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"formula_full": "Mg12 Nb2 Zn2",
"formula_reduced": "Mg6NbZn",
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"energy": -39.77980329,
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{
"id": "mp-1028003",
"created_at": "2022-09-04T14:42:07.301925Z",
"structure_string": "Mg14 Nb1 Zn1\n1.0\n6.322569 0.023584 0.000000\n-3.140860 5.440128 0.000000\n0.000000 0.000000 10.000086\nMg Nb Zn\n14 1 1\ndirect\n0.166932 0.333466 0.625000 Mg\n0.166833 0.833416 0.625000 Mg\n0.665010 0.335972 0.125000 Mg\n0.665959 0.333064 0.625000 Mg\n0.665010 0.829037 0.125000 Mg\n0.665959 0.832894 0.625000 Mg\n0.327649 0.160649 0.366631 Mg\n0.327649 0.160649 0.883369 Mg\n0.327649 0.667001 0.366631 Mg\n0.327649 0.667001 0.883369 Mg\n0.837693 0.168847 0.369685 Mg\n0.837693 0.168847 0.880315 Mg\n0.842406 0.671203 0.371107 Mg\n0.842406 0.671203 0.878893 Mg\n0.163530 0.831764 0.125000 Nb\n0.169971 0.334985 0.125000 Zn\n",
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"formula_full": "Mg14 Nb1 Zn1",
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"updated_at": "2021-11-28T01:35:33.840000Z",
"spacegroup": 38
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{
"id": "mp-1027996",
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"structure_string": "Mg14 Nb1 Zn1\n1.0\n6.321837 0.000000 0.000000\n-3.160919 5.474871 -0.000000\n0.000000 0.000000 9.957576\nMg Nb Zn\n14 1 1\ndirect\n0.165861 0.832930 0.125000 Mg\n0.170032 0.835015 0.625000 Mg\n0.667070 0.334139 0.125000 Mg\n0.664985 0.329968 0.625000 Mg\n0.667070 0.832930 0.125000 Mg\n0.664985 0.835015 0.625000 Mg\n0.327664 0.172336 0.376096 Mg\n0.327664 0.172336 0.873904 Mg\n0.327664 0.655330 0.376096 Mg\n0.327664 0.655330 0.873904 Mg\n0.844670 0.172336 0.376096 Mg\n0.844670 0.172336 0.873904 Mg\n0.833333 0.666667 0.377170 Mg\n0.833333 0.666667 0.872830 Mg\n0.166667 0.333333 0.625000 Nb\n0.166667 0.333333 0.125000 Zn\n",
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{
"id": "mp-1022478",
"created_at": "2022-09-04T14:40:09.846829Z",
"structure_string": "Mg12 Zr2 Nb2\n1.0\n4.983143 0.000000 0.000000\n0.000000 6.174596 0.000000\n0.000000 0.000000 11.288632\nMg Zr Nb\n12 2 2\ndirect\n0.000000 0.256765 0.072552 Mg\n0.000000 0.743235 0.072552 Mg\n0.000000 0.000000 0.327827 Mg\n0.500000 0.745474 0.427302 Mg\n0.500000 0.254526 0.427302 Mg\n0.500000 0.000000 0.173216 Mg\n0.000000 0.756765 0.572552 Mg\n0.000000 0.243235 0.572552 Mg\n0.000000 0.500000 0.827827 Mg\n0.500000 0.245474 0.927302 Mg\n0.500000 0.754526 0.927302 Mg\n0.500000 0.500000 0.673216 Mg\n0.000000 0.500000 0.301601 Zr\n0.000000 0.000000 0.801601 Zr\n0.500000 0.500000 0.197649 Nb\n0.500000 0.000000 0.697649 Nb\n",
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{
"id": "mp-1027833",
"created_at": "2022-09-04T14:40:57.475276Z",
"structure_string": "Mg14 Zr1 Nb1\n1.0\n6.405161 -0.000000 0.000000\n-3.202580 5.547031 -0.000000\n0.000000 0.000000 9.979758\nMg Zr Nb\n14 1 1\ndirect\n0.170815 0.835407 0.125000 Mg\n0.167453 0.833726 0.625000 Mg\n0.664593 0.329185 0.125000 Mg\n0.666274 0.332547 0.625000 Mg\n0.664593 0.835407 0.125000 Mg\n0.666274 0.833726 0.625000 Mg\n0.328529 0.171471 0.379346 Mg\n0.328529 0.171471 0.870654 Mg\n0.328529 0.657060 0.379346 Mg\n0.328529 0.657060 0.870654 Mg\n0.842940 0.171471 0.379346 Mg\n0.842940 0.171471 0.870654 Mg\n0.833333 0.666667 0.373337 Mg\n0.833333 0.666667 0.876663 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Nb\n",
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{
"id": "mp-1027852",
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"structure_string": "Mg14 Zr1 Nb1\n1.0\n6.428872 0.163311 0.000000\n-3.073004 5.322599 0.000000\n0.000000 0.000000 10.177074\nMg Zr Nb\n14 1 1\ndirect\n0.165533 0.332766 0.625000 Mg\n0.163755 0.831877 0.625000 Mg\n0.657057 0.326533 0.125000 Mg\n0.664158 0.333209 0.625000 Mg\n0.657057 0.830523 0.125000 Mg\n0.664158 0.830948 0.625000 Mg\n0.334467 0.163556 0.370670 Mg\n0.334467 0.163556 0.879330 Mg\n0.334467 0.670911 0.370670 Mg\n0.334467 0.670911 0.879330 Mg\n0.839970 0.169986 0.374929 Mg\n0.839970 0.169986 0.875071 Mg\n0.846001 0.673001 0.367542 Mg\n0.846001 0.673001 0.882458 Mg\n0.158390 0.329194 0.125000 Zr\n0.160083 0.830041 0.125000 Nb\n",
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{
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"structure_string": "Mg12 Zr2 Nb2\n1.0\n5.104795 0.000000 0.000000\n0.000000 5.864201 0.000000\n0.000000 0.000000 11.511641\nMg Zr Nb\n12 2 2\ndirect\n0.500000 0.250015 0.423432 Mg\n0.500000 0.749985 0.423432 Mg\n0.000000 0.745184 0.083177 Mg\n0.000000 0.254816 0.083177 Mg\n0.000000 0.000000 0.325730 Mg\n0.000000 0.500000 0.316739 Mg\n0.500000 0.750015 0.923432 Mg\n0.500000 0.249985 0.923432 Mg\n0.000000 0.245184 0.583177 Mg\n0.000000 0.754816 0.583177 Mg\n0.000000 0.500000 0.825730 Mg\n0.000000 0.000000 0.816739 Mg\n0.500000 0.000000 0.173365 Zr\n0.500000 0.500000 0.673365 Zr\n0.500000 0.500000 0.170945 Nb\n0.500000 0.000000 0.670945 Nb\n",
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{
"id": "mp-1327",
"created_at": "2022-09-04T14:43:16.485783Z",
"structure_string": "Nd1 Mg1\n1.0\n3.885205 0.000000 0.000000\n0.000000 3.885205 0.000000\n0.000000 0.000000 3.885205\nNd Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 4.772306269822504,
"density_atomic": 0.034102653997559636,
"volume": 58.64646194818499,
"volume_molar": 17.658862446397695,
"formula_full": "Nd1 Mg1",
"formula_reduced": "NdMg",
"formula_anonymous": "AB",
"energy": -6.58531109,
"energy_per_atom": -3.292655545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.58531109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0894783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.799000Z",
"spacegroup": 221
}
]
}